Martedì 19 settembre 2017 alle ore 15:00 presso l’aula L2 il Dr.
Emanuele Coccia
CNR Istituto Nanoscienze, Modena terrà il seminario dal titolo:
Theoretical approaches for electronic and optical properties of metal nanoparticlemolecule systems, fluorophores and biochromophores The main goal of the seminar is to give an overview on the development of different theoretical approaches for the description of molecular targets close to plasmonic nanoparticles, for the ultrafast two-pulse spectroscopy of fluorophores and for the absorption properties of chromophores involved in biological processes. First, the interaction between a test molecule (LiCN) and a spherical silver nanoparticle [1] under the influence of an electromagnetic field, leading to modifications of the electronic and optical properties of LiCN, is studied by means of a multiscale model [2]. We add the effects of an external environment, i.e. relaxation and dephasing of the molecular wave function, in the framework of the stochastic Schrödinger equation (SSE) [1]. We study the time evolution of the properties of LiCN as a function of the distance from the silver nanoparticle. Second, the emission of the terrylenediimide (TDI) fluorophore is investigated by varying the time delay and the phase shift between two external pulses interacting with the molecule, using SSE [3]. Dephasing induced by the environment is essential to reproduce the experimental phase-dependent behavior of the TDI emission [4]. Finally, the combination of high-level quantum Monte Carlo methods [5] and many-body Green’s function theory allows us to define an accurate theoretical protocol for the study of the interplay between structure and absorption in biochromophores, such as the retinal protonated Schiff base [6], the peridinin carotenoid [7] and the anionic forms of oxyluciferin [8], even in the presence of the protein environment [6]. [1] E. Coccia and S. Corni, in preparation [2] S. Pipolo and S. Corni, J. Phys. Chem. C, 120, 28774 (2016) [3] E. Coccia and S. Corni, in preparation [4] R. Hildner, D. Brinks and N. F. van Hulst, Nature Phys., 7, 172 (2011) [5] M. Barborini and E. Coccia, J. Chem. Theory Comput., 11, 5696 (2015) [6] E. Coccia, D. Varsano and L. Guidoni, J. Chem. Theory Comput., 9, 8 (2013) [7] E. Coccia, D. Varsano and L. Guidoni, J. Chem. Theory Comput., 10, 501 (2014) [8] E. Coccia, D. Varsano and L. Guidoni, J. Chem. Theory Comput.,doi:10.1021/acs.jctc.7b00505 (2017)
La presenza della S. V. sarà molto gradita This seminar is part of the activity of the project TAME-Plasmons that has received funding from European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme under grant agreement ERC-CoG 681285.
Stefano Corni
Il Direttore del Dipartimento Michele Maggini
